2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-4-carbaldehyde

• ChemBase ID: 55942
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)C=O
• Canonical SMILES: O=Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C13H11NO2/c15-8-10-7-12(16)14-6-2-4-9-3-1-5-11(10)13(9)14/h1,3,5,7-8H,2,4,6H2
• InChIKey: FVZYAROQZUKQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-4-carbaldehyde; 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-4-carbaldehyde
• IUPAC Traditional name: 2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-4-carbaldehyde; 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-4-carbaldehyde
• Synonyms: 5-Oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-7-carbaldehyde

Database IDs

• CAS Number: 111724-62-0
• MDL Number: MFCD03198261
• PubChem SID: 162060705
• PubChem CID: 284217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2781365
• LogD (pH = 7.4): 1.2781365
• Log P: 1.2781365
• Molar Refractivity: 61.3795 cm^3
• Polarizability: 22.850458 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false